2-{2-[3-(methoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 578371
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(COC)CCC1)N1CCOCC1
• Canonical SMILES: COCC1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C19H30N4O4/c1-19(2,17(24)25)15-11-20-18(21-16(15)22-7-9-27-10-8-22)23-6-4-5-14(12-23)13-26-3/h11,14H,4-10,12-13H2,1-3H3,(H,24,25)
• InChIKey: RPLHAIQJFKYWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(methoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[3-(methoxymethyl)piperidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[3-(methoxymethyl)piperidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• LogD (pH = 7.4): 0.06895161
• Log P: 0.8547278
• 摩尔折射率: 104.4913 cm^3
• 极化性: 38.933033 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.7555292
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.826463

Provided by Chembridge

• Log P: 1.42
• LOG S: -2.78
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1